3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

About 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (PubChem CID 71078656) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name	3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
PubChem CID	71078656
Molecular Formula	C29H36N6O3
Molecular Weight	516.65 g/mol
Exact Mass	516.28
IUPAC Name	3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
SMILES	Cc1cc(C)c(/N=c2\cc3n(c(=O)n2CCN/C(=C/[N+](=O)[O-])N(C)C)CCc2cc(C)c(C)cc2-3)c(C)c1
InChI	InChI=1S/C29H36N6O3/c1-18-12-21(4)28(22(5)13-18)31-26-16-25-24-15-20(3)19(2)14-23(24)8-10-33(25)29(36)34(26)11-9-30-27(32(6)7)17-35(37)38/h12-17,30H,8-11H2,1-7H3/b27-17-,31-26+
InChIKey	OIJGDTCUUGGENP-QNJWEAAYSA-N
XLogP	3.87
TPSA	97.70 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The IUPAC name of 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one (CID 71078656) is 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one.

What is the SMILES notation for 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The canonical SMILES for 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is Cc1cc(C)c(/N=c2\cc3n(c(=O)n2CCN/C(=C/[N+](=O)[O-])N(C)C)CCc2cc(C)c(C)cc2-3)c(C)c1.

What is the InChIKey of 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

The InChIKey is OIJGDTCUUGGENP-QNJWEAAYSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-18-12-21(4)28(22(5)13-18)31-26-16-25-24-15-20(3)19(2)14-23(24)8-10-33(25)29(36)34(26)11-9-30-27(32(6)7)17-35(37)38/h12-17,30H,8-11H2,1-7H3/b27-17-,31-26+.

What are the key properties of 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one?

3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one has a molecular weight of 516.65 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(Z)-1-(dimethylamino)-2-nitroethenyl]amino]ethyl]-9,10-dimethyl-2-(2,4,6-trimethylphenyl)imino-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one is sourced from PubChem (CID 71078656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).